(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid

C47H72O11 — CID 56950648

IUPAC(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)CCCC(O)CC#CC(O)C#CCCCCC(=O)CCCC/C=C/CC(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O
InChIInChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,11,17,34-35,38-39,41-45,47-49,51-55,58H,3-10,12-16,18-19,21,23-27,30-33H2,(H,56,57)/b17-11+,35-34+
InChIKeyXWDARSWBVVQQJO-APHXMHCSSA-N
MW813.08 g/mol
LogP5.04
Rot. Bonds33

About (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid

(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid (PubChem CID 56950648) has the molecular formula C47H72O11 and a molecular weight of 813.08 g/mol. Its IUPAC name is (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid.

Molecular Properties

Compound Name(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid
PubChem CID56950648
Molecular FormulaC47H72O11
Molecular Weight813.08 g/mol
Exact Mass812.51
IUPAC Name(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid
SMILESC#CC(O)/C=C/C(O)CCCC(O)CC#CC(O)C#CCCCCC(=O)CCCC/C=C/CC(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O
InChIInChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,11,17,34-35,38-39,41-45,47-49,51-55,58H,3-10,12-16,18-19,21,23-27,30-33H2,(H,56,57)/b17-11+,35-34+
InChIKeyXWDARSWBVVQQJO-APHXMHCSSA-N
XLogP5.04
TPSA216.21 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.08
LogP ≤ 55.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(20E,43E)-4,5,6,19,34,37,38,42,45-nonahydroxy-27-oxoheptatetraconta-20,43-dien-2,32,35,46-tetraynoic acid
CID 56970405
(4R,5S,6S,19E,25E,27R,31S,34S,38R,42R,43E,45S)-4,5,6,27,31,34,38,42,45-nonahydroxy-21-oxoheptatetraconta-19,25,43-trien-2,32,35,46-tetraynoic acid
CID 162908351
33,44-dihydroxyhexatetraconta-3,25,42-trien-1,31,34,45-tetrayn-19-one
CID 85211531
(26Z,39E,43E)-4,6,17,31,34,37,42,45-octahydroxy-16-oxoheptatetraconta-26,39,43-trien-2,32,35,46-tetraynoic acid
CID 44559664
(3R,4E,14R,20E,27Z,43Z)-hexatetraconta-4,20,27,43-tetraen-1,12,15,45-tetrayne-3,14,22-triol
CID 10556398
29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 163110324
(16Z,27E)-29-hydroxyhentriaconta-16,27-dien-2,19,30-triynoic acid
CID 171119949
(3S,4E,14S)-hexatetraconta-4,21,27,43-tetraen-1,12,15,45-tetrayne-3,14-diol
CID 162957117
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(12R,31R)-12,31-dihydroxydotetraconta-9,33-dienedioic acid
CID 54536675
(4E,12Z,23E,27Z,42E)-hexatetraconta-4,12,23,27,42-pentaen-1,18,21,45-tetrayne-3,20,44-triol
CID 10462106
(4E,17E,27E)-29-hydroxyhentriaconta-4,17,27-trien-2,20,30-triynoic acid
CID 20839692

Frequently Asked Questions

What is the IUPAC name of (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid?
The IUPAC name of (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid (CID 56950648) is (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid.
What is the SMILES notation for (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid?
The canonical SMILES for (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid is C#CC(O)/C=C/C(O)CCCC(O)CC#CC(O)C#CCCCCC(=O)CCCC/C=C/CC(O)CCCCCCCCCCCCC(O)C(O)C(O)C#CC(=O)O.
What is the InChIKey of (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid?
The InChIKey is XWDARSWBVVQQJO-APHXMHCSSA-N. The full InChI is InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)32-23-31-42(52)30-22-29-41(51)28-20-15-14-19-27-40(50)26-18-12-9-11-17-25-39(49)24-16-10-7-5-3-4-6-8-13-21-33-44(54)47(58)45(55)36-37-46(56)57/h1,11,17,34-35,38-39,41-45,47-49,51-55,58H,3-10,12-16,18-19,21,23-27,30-33H2,(H,56,57)/b17-11+,35-34+.
What are the key properties of (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid?
(21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid has a molecular weight of 813.08 g/mol, XLogP of 5.04, 33 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (21E,43E)-4,5,6,19,34,38,42,45-octahydroxy-27-oxoheptatetraconta-21,43-dien-2,32,35,46-tetraynoic acid is sourced from PubChem (CID 56950648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).